GENERAL INFO

Title: 000101011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1042.62767829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 0.5753 0.0351 0.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4934 -136.7524 -134.7986 0.2013 -14.9550 -0.1918

JOB |

Energies

Energy Value Units
SCF Done: -1042.62765328 Eh
Zero-point correction 0.479963 Eh
Thermal correction to Energy 0.504448 Eh
Thermal correction to Enthalpy 0.505392 Eh
Thermal correction to Gibbs Free Energy 0.419771 Eh
Sum of electronic and zero-point Energies -1042.147691 Eh
Sum of electronic and thermal Energies -1042.123205 Eh
Sum of electronic and thermal Enthalpies -1042.122261 Eh
Sum of electronic and thermal Free Energies -1042.207882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 0.5755 0.0298 0.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7317 -136.7691 -134.5568 0.0491 -14.3549 -0.1765

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